(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate

C21H17ClF2N2O6S — CID 175101112

IUPAC(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
SMILESCCc1ccc2sc(C(=O)ONC(=O)OC)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl
InChIInChI=1S/C21H17ClF2N2O6S/c1-3-9-4-5-14-15(16(9)22)11(18(33-14)20(28)32-26-21(29)30-2)8-31-17-12(23)6-10(19(25)27)7-13(17)24/h4-7H,3,8H2,1-2H3,(H2,25,27)(H,26,29)
InChIKeyPUHPTZRYQWWKNR-UHFFFAOYSA-N
MW498.89 g/mol
LogP4.50
Rot. Bonds6

About (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate

(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate (PubChem CID 175101112) has the molecular formula C21H17ClF2N2O6S and a molecular weight of 498.89 g/mol. Its IUPAC name is (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
PubChem CID175101112
Molecular FormulaC21H17ClF2N2O6S
Molecular Weight498.89 g/mol
Exact Mass498.05
IUPAC Name(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
SMILESCCc1ccc2sc(C(=O)ONC(=O)OC)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl
InChIInChI=1S/C21H17ClF2N2O6S/c1-3-9-4-5-14-15(16(9)22)11(18(33-14)20(28)32-26-21(29)30-2)8-31-17-12(23)6-10(19(25)27)7-13(17)24/h4-7H,3,8H2,1-2H3,(H2,25,27)(H,26,29)
InChIKeyPUHPTZRYQWWKNR-UHFFFAOYSA-N
XLogP4.50
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate?
The IUPAC name of (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate (CID 175101112) is (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate is CCc1ccc2sc(C(=O)ONC(=O)OC)c(COc3c(F)cc(C(N)=O)cc3F)c2c1Cl.
What is the InChIKey of (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate?
The InChIKey is PUHPTZRYQWWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O6S/c1-3-9-4-5-14-15(16(9)22)11(18(33-14)20(28)32-26-21(29)30-2)8-31-17-12(23)6-10(19(25)27)7-13(17)24/h4-7H,3,8H2,1-2H3,(H2,25,27)(H,26,29).
What are the key properties of (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate?
(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate has a molecular weight of 498.89 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 175101112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).